CID 44119150

3-[(4-methoxybenzyl)sulphamoyl]benzeneboronic acid

Structural Information

Molecular Formula
C14H16BNO5S
SMILES
B(C1=CC(=CC=C1)S(=O)(=O)NCC2=CC=C(C=C2)OC)(O)O
InChI
InChI=1S/C14H16BNO5S/c1-21-13-7-5-11(6-8-13)10-16-22(19,20)14-4-2-3-12(9-14)15(17)18/h2-9,16-18H,10H2,1H3
InChIKey
BZQHVSULVGIBQT-UHFFFAOYSA-N
Compound name
[3-[(4-methoxyphenyl)methylsulfamoyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

321.08423 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.09151 168.9
[M+Na]+ 344.07345 174.9
[M-H]- 320.07695 172.9
[M+NH4]+ 339.11805 181.5
[M+K]+ 360.04739 170.9
[M+H-H2O]+ 304.08149 161.5
[M+HCOO]- 366.08243 184.6
[M+CH3COO]- 380.09808 200.9
[M+Na-2H]- 342.05890 172.3
[M]+ 321.08368 171.3
[M]- 321.08478 171.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe